1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C18H29IN8S — CID 111523246

About 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111523246) has the molecular formula C18H29IN8S and a molecular weight of 516.46 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111523246
• Molecular Formula: C18H29IN8S
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.13
• IUPAC Name: 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C)s1)NCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C18H28N8S.HI/c1-3-19-17(24-14-16-23-13-15(2)27-16)20-7-8-25-9-11-26(12-10-25)18-21-5-4-6-22-18;/h4-6,13H,3,7-12,14H2,1-2H3,(H2,19,20,24);1H
• InChIKey: UEAMWIXTYGEVSU-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 81.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111523246) is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCCN1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is UEAMWIXTYGEVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8S.HI/c1-3-19-17(24-14-16-23-13-15(2)27-16)20-7-8-25-9-11-26(12-10-25)18-21-5-4-6-22-18;/h4-6,13H,3,7-12,14H2,1-2H3,(H2,19,20,24);1H.

What are the key properties of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 516.46 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111523246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).